Compound Detail
CHEMBL2207560
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Basic Information
| ChEMBL ID | CHEMBL2207560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJTVJJOGOYUWJE-HNNXBMFYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
1.54
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Ki 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.8 | 8.4 | 1.6 | 2 |
| Procathepsin L CHEMBL3837 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.42 | 6.42 | 385.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 1.5 | nM | 8.82 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
| Cathepsin S | IC50 | = | 1.6 | nM | 8.8 | Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
| Cathepsin S | IC50 | = | 10.0 | nM | 8.0 | Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells a... | 23084902 |
| Procathepsin L | IC50 | = | 200.0 | nM | 6.7 | Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
| Procathepsin L | Ki | = | 385.0 | nM | 6.42 | Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Cathepsin S | 2 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Procathepsin L | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin S | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin B | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Procathepsin L | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine